(2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid

About (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid (PubChem CID 178110583) has the molecular formula C21H25N7O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name	(2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid
PubChem CID	178110583
Molecular Formula	C21H25N7O7
Molecular Weight	487.47 g/mol
Exact Mass	487.18
IUPAC Name	(2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid
SMILES	CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI	InChI=1S/C21H25N7O7/c1-27-13(8-23-17-16(27)19(33)26-21(22)25-17)9-28(10-29)12-4-2-11(3-5-12)18(32)24-14(20(34)35)6-7-15(30)31/h2-5,10,13-14H,6-9H2,1H3,(H,24,32)(H,30,31)(H,34,35)(H4,22,23,25,26,33)/t13-,14+/m1/s1
InChIKey	VSUYBDAYEVGQLA-KGLIPLIRSA-N
XLogP	-0.71
TPSA	211.05 Å²
H-Bond Donors	6
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.47
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid (CID 178110583) is (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid is CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is VSUYBDAYEVGQLA-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H25N7O7/c1-27-13(8-23-17-16(27)19(33)26-21(22)25-17)9-28(10-29)12-4-2-11(3-5-12)18(32)24-14(20(34)35)6-7-15(30)31/h2-5,10,13-14H,6-9H2,1H3,(H,24,32)(H,30,31)(H,34,35)(H4,22,23,25,26,33)/t13-,14+/m1/s1.

What are the key properties of (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 487.47 g/mol, XLogP of -0.71, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(6R)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 178110583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).